@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444044 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 19.4787 -22.8413 -0.3583 O.3 1 noname -0.3930 2 C1 20.5568 -23.6813 0.0296 C.3 1 noname 0.0542 3 C2 20.4407 -25.0264 -0.7043 C.3 1 noname -0.0255 4 C3 20.5127 -23.8993 1.5498 C.3 1 noname -0.0255 5 C4 21.5627 -25.9784 -0.2622 C.3 1 noname -0.0349 6 C5 21.6357 -24.8533 1.9858 C.3 1 noname -0.0349 7 C6 21.5107 -26.2054 1.2619 C.3 1 noname 0.0129 8 N1 22.5757 -27.0424 1.6979 N.3 1 noname -0.0977 9 C7 22.6637 -28.3725 1.4409 C.2 1 noname 0.0572 10 N2 21.6426 -28.9175 0.7359 N.2 1 noname -0.2437 11 C8 23.7467 -29.1825 1.8790 C.2 1 noname -0.0152 12 C9 21.5945 -30.2235 0.4049 C.2 1 noname 0.0849 13 C10 24.8607 -28.6824 2.6331 C.2 1 noname 0.0186 14 C11 23.6496 -30.5455 1.5100 C.2 1 noname 0.0279 15 N3 22.6035 -31.0245 0.7990 N.2 1 noname -0.2670 16 N4 20.5714 -30.7375 -0.3029 N.3 1 noname -0.0692 17 N5 24.9167 -27.3623 2.9662 N.2 1 noname -0.2427 18 C12 25.9428 -29.4854 3.0731 C.2 1 noname -0.0145 19 C13 19.4793 -29.9484 -0.7489 C.3 1 noname 0.0050 20 C14 25.9097 -26.7722 3.6742 C.2 1 noname 0.0003 21 C15 26.9938 -28.9174 3.8112 C.2 1 noname -0.0379 22 C16 18.4911 -30.8274 -1.5279 C.3 1 noname -0.0168 23 C17 26.9857 -27.5512 4.1193 C.2 1 noname -0.0291 24 C18 17.2770 -30.0093 -1.9889 C.3 1 noname 0.0444 25 O2 17.6920 -28.9742 -2.8699 O.3 1 noname -0.3962 26 H1 19.4897 -21.9542 0.0567 H 1 noname 0.2104 27 H2 21.4978 -23.2013 -0.2413 H 1 noname 0.0600 28 H3 20.5147 -24.8573 -1.7793 H 1 noname 0.0293 29 H4 19.4746 -25.4803 -0.4822 H 1 noname 0.0293 30 H5 20.6377 -22.9422 2.0558 H 1 noname 0.0293 31 H6 19.5476 -24.3263 1.8278 H 1 noname 0.0293 32 H7 21.4387 -26.9254 -0.7862 H 1 noname 0.0283 33 H8 22.5288 -25.5493 -0.5342 H 1 noname 0.0283 34 H9 22.6018 -24.4013 1.7539 H 1 noname 0.0283 35 H10 21.5677 -25.0123 3.0630 H 1 noname 0.0283 36 H11 20.5536 -26.6554 1.5329 H 1 noname 0.0468 37 H12 23.2707 -26.6313 2.2310 H 1 noname 0.1299 38 H13 24.3716 -31.2135 1.7711 H 1 noname 0.0848 39 H14 20.5874 -31.6825 -0.5169 H 1 noname 0.1312 40 H15 25.9847 -30.4824 2.8692 H 1 noname 0.0645 41 H16 18.9692 -29.5063 0.1081 H 1 noname 0.0433 42 H17 19.8432 -29.1513 -1.4009 H 1 noname 0.0433 43 H18 25.8737 -25.7741 3.8813 H 1 noname 0.0839 44 H19 27.7688 -29.5033 4.1253 H 1 noname 0.0623 45 H20 18.9901 -31.2494 -2.4009 H 1 noname 0.0303 46 H21 18.1471 -31.6394 -0.8868 H 1 noname 0.0303 47 H22 27.7458 -27.1312 4.6554 H 1 noname 0.0638 48 H23 16.5789 -30.6643 -2.5109 H 1 noname 0.0563 49 H24 16.7789 -29.5712 -1.1238 H 1 noname 0.0563 50 H25 16.9639 -28.4111 -3.2059 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 4 1 5 2 27 1 6 3 5 1 7 3 28 1 8 3 29 1 9 4 6 1 10 4 30 1 11 4 31 1 12 5 7 1 13 5 32 1 14 5 33 1 15 6 7 1 16 6 34 1 17 6 35 1 18 7 8 1 19 7 36 1 20 8 9 1 21 8 37 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 38 1 33 16 19 1 34 16 39 1 35 17 20 1 36 18 21 2 37 18 40 1 38 19 22 1 39 19 41 1 40 19 42 1 41 20 23 2 42 20 43 1 43 21 23 1 44 21 44 1 45 22 24 1 46 22 45 1 47 22 46 1 48 23 47 1 49 24 25 1 50 24 48 1 51 24 49 1 52 25 50 1 @SUBSTRUCTURE 1 noname 1